13-cyclohexyl-4-(methylamino)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbaldehyde

C24H26N2O2 — CID 87160050

IUPAC13-cyclohexyl-4-(methylamino)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbaldehyde
SMILESCNc1cccc2c1OCCn1c-2c(C2CCCCC2)c2ccc(C=O)cc21
InChIInChI=1S/C24H26N2O2/c1-25-20-9-5-8-19-23-22(17-6-3-2-4-7-17)18-11-10-16(15-27)14-21(18)26(23)12-13-28-24(19)20/h5,8-11,14-15,17,25H,2-4,6-7,12-13H2,1H3
InChIKeyJTDLPIRAYOFKMR-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.60
Rot. Bonds3

About 13-cyclohexyl-4-(methylamino)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbaldehyde

13-cyclohexyl-4-(methylamino)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbaldehyde (PubChem CID 87160050) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 13-cyclohexyl-4-(methylamino)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbaldehyde.

Molecular Properties

Compound Name13-cyclohexyl-4-(methylamino)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbaldehyde
PubChem CID87160050
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name13-cyclohexyl-4-(methylamino)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbaldehyde
SMILESCNc1cccc2c1OCCn1c-2c(C2CCCCC2)c2ccc(C=O)cc21
InChIInChI=1S/C24H26N2O2/c1-25-20-9-5-8-19-23-22(17-6-3-2-4-7-17)18-11-10-16(15-27)14-21(18)26(23)12-13-28-24(19)20/h5,8-11,14-15,17,25H,2-4,6-7,12-13H2,1H3
InChIKeyJTDLPIRAYOFKMR-UHFFFAOYSA-N
XLogP5.60
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 13-cyclohexyl-4-(methylamino)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbaldehyde with MolForge

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Related Compounds

13-cyclohexyl-4-[[2-(dimethylamino)-2-oxoethyl]amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 66795259
13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152820
tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate
CID 143186496
13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride
CID 66795298
4-[bis[2-(1,4-oxazepan-4-yl)ethyl]amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152877
[13-cyclohexyl-10-(methylperoxymethyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-4-yl] trifluoromethanesulfonate
CID 88927705
13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
CID 66795728
13-cyclohexyl-4-[2-hydroxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
CID 66795200
4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152619
methyl 19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 11995326
N-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropyl]carbamate
CID 23152491
methyl (10R)-19-cyclohexyl-10-(methylamino)-6-(piperidin-1-ylmethyl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 67344394

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-4-(methylamino)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbaldehyde?
The IUPAC name of 13-cyclohexyl-4-(methylamino)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbaldehyde (CID 87160050) is 13-cyclohexyl-4-(methylamino)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbaldehyde.
What is the SMILES notation for 13-cyclohexyl-4-(methylamino)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbaldehyde?
The canonical SMILES for 13-cyclohexyl-4-(methylamino)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbaldehyde is CNc1cccc2c1OCCn1c-2c(C2CCCCC2)c2ccc(C=O)cc21.
What is the InChIKey of 13-cyclohexyl-4-(methylamino)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbaldehyde?
The InChIKey is JTDLPIRAYOFKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-25-20-9-5-8-19-23-22(17-6-3-2-4-7-17)18-11-10-16(15-27)14-21(18)26(23)12-13-28-24(19)20/h5,8-11,14-15,17,25H,2-4,6-7,12-13H2,1H3.
What are the key properties of 13-cyclohexyl-4-(methylamino)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbaldehyde?
13-cyclohexyl-4-(methylamino)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbaldehyde has a molecular weight of 374.48 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-4-(methylamino)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbaldehyde is sourced from PubChem (CID 87160050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).